ChemSpider 2D Image | TERT-BUTYL 3-[4-(2-AMINO-ETHYL)-PHENYL]-PROPIONATE | C15H23NO2

TERT-BUTYL 3-[4-(2-AMINO-ETHYL)-PHENYL]-PROPIONATE

  • Molecular FormulaC15H23NO2
  • Average mass249.349 Da
  • Monoisotopic mass249.172882 Da
  • ChemSpider ID8281648

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

120225-79-8 [RN]
2-Methyl-2-propanyl 3-[4-(2-aminoethyl)phenyl]propanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-[4-(2-aminoethyl)phenyl]propanoat [German] [ACD/IUPAC Name]
3-[4-(2-Aminoéthyl)phényl]propanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-(2-aminoethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
TERT-BUTYL 3-[4-(2-AMINO-ETHYL)-PHENYL]-PROPIONATE
(5Z,9Z,13Z)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one
[120225-79-8]
3-[4-(2-aminoethyl)phenyl]propanoic acid tert-butyl ester
Benzenepropanoic acid,4-(2-aminoethyl)-, 1,1-dimethylethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 349.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 194.9±19.9 °C
Index of Refraction: 1.515
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.82
Polar Surface Area: 52 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 244.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000283 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  384.8
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.79 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-009  atm-m3/mole
   Group Method:   3.38E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.905E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -6.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8823
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4365
   Biowin6 (MITI Non-Linear Model):   0.2761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0390
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0377 Pa (0.000283 mm Hg)
  Log Koa (Koawin est  ): 9.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-005 
       Octanol/air (Koa) model:  0.00173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00286 
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7425 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4559
      Log Koc:  3.659 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.068E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.446  days   
  Kb Half-Life at pH 7:       7.158  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.825 (BCF = 66.81)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.735E+006  hours   (1.14E+005 days)
    Half-Life from Model Lake : 2.984E+007  hours   (1.243E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00252         6.3          1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.522           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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